DensityCorrection

Name XCDensityCorrection
Section Hamiltonian::XC::DensityCorrection
Type integer
Default none

This variable controls the long-range correction of the XC potential using the XC density representation.

Options:

• none:
  No correction is applied.
  
• long_range_x:
  The correction is applied to the exchange potential.
  

Name XCDensityCorrectionCutoff
Section Hamiltonian::XC::DensityCorrection
Type float
Default 0.0

The value of the cutoff applied to the XC density.

Name XCDensityCorrectionMinimum
Section Hamiltonian::XC::DensityCorrection
Type logical
Default true

When enabled, the cutoff optimization will return the first minimum of the $q_{xc}$ function if it does not find a value of -1 (details). This is required for atoms or small molecules, but may cause numerical problems.

Name XCDensityCorrectionNormalize
Section Hamiltonian::XC::DensityCorrection
Type logical
Default true

When enabled, the correction will be normalized to reproduce the exact boundary conditions of the XC potential.

Name XCDensityCorrectionOptimize
Section Hamiltonian::XC::DensityCorrection
Type logical
Default true

When enabled, the density cutoff will be optimized to replicate the boundary conditions of the exact XC potential. If the variable is set to no, the value of the cutoff must be given by the XCDensityCorrectionCutoff variable.